Chemical ID: 4090695

c1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCC3)C(=O)N
Chemical ID:
4090695
Name [?]:
7-(3-phenylprop-2-enoylamino)-6-thiabicyclo[3.3.0]octa-7,9-diene-8-carboxamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCC3)C(=O)N
InChi [?]:
InChI=1/C17H16N2O2S/c18-16(21)15-12-7-4-8-13(12)22-17(15)19-14(20)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,18,21)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,3,5,19,17,7,8,4,14,15,9,13,20,12,22,11,10,21,16/E:(2,3)(5,6)/rA:22nCCCCCCCCCONCCCCSCCCCON/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;s14s18;s13;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.13518
Area:499.07
Solvation:-3.34156
Coulombic:-47.3591
Bond Count [?]
All:24
Single:16
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:312.387
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:1.73
LogP (Chemaxon):3.02

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